N-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]thiophene-2-carboxamide

C14H12N6OS2 — CID 58801439

IUPACN-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]thiophene-2-carboxamide
SMILESCNc1nc2sc(NC(=O)c3cccs3)nc2c2c1ncn2C
InChIInChI=1S/C14H12N6OS2/c1-15-11-8-10(20(2)6-16-8)9-13(18-11)23-14(17-9)19-12(21)7-4-3-5-22-7/h3-6H,1-2H3,(H,15,18)(H,17,19,21)
InChIKeyNMKOWBISOUWXTL-UHFFFAOYSA-N
MW344.43 g/mol
LogP2.93
Rot. Bonds3

About N-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]thiophene-2-carboxamide

N-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]thiophene-2-carboxamide (PubChem CID 58801439) has the molecular formula C14H12N6OS2 and a molecular weight of 344.43 g/mol. Its IUPAC name is N-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]thiophene-2-carboxamide
PubChem CID58801439
Molecular FormulaC14H12N6OS2
Molecular Weight344.43 g/mol
Exact Mass344.05
IUPAC NameN-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]thiophene-2-carboxamide
SMILESCNc1nc2sc(NC(=O)c3cccs3)nc2c2c1ncn2C
InChIInChI=1S/C14H12N6OS2/c1-15-11-8-10(20(2)6-16-8)9-13(18-11)23-14(17-9)19-12(21)7-4-3-5-22-7/h3-6H,1-2H3,(H,15,18)(H,17,19,21)
InChIKeyNMKOWBISOUWXTL-UHFFFAOYSA-N
XLogP2.93
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.43
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]thiophene-2-carboxamide with MolForge

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Related Compounds

N-(4-ethoxy-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 958996
N-[5-(methoxyamino)-1,3-thiazol-2-yl]thiophene-2-carboxamide
CID 130285052
N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)thiophene-2-carboxamide
CID 29173142
4-(3-chloro-4-fluorophenyl)-N,12-dimethyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine
CID 11336972
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 7524846
N-[(4,7-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]thiophene-2-carboxamide
CID 17100360
N-(3-methyl-1,2,4-thiadiazol-5-yl)thiophene-2-carboxamide
CID 17013680
N-(1-methyl-2-oxopyrimidin-4-yl)thiophene-2-carboxamide
CID 102304766
N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]thiophene-2-carboxamide
CID 3151931
N-(6-tert-butyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 53268944
N-(5-amino-4-phenyl-1,3-thiazol-2-yl)thiophene-2-carboxamide
CID 82342247
N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide
CID 3144222

Frequently Asked Questions

What is the IUPAC name of N-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]thiophene-2-carboxamide?
The IUPAC name of N-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]thiophene-2-carboxamide (CID 58801439) is N-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]thiophene-2-carboxamide is CNc1nc2sc(NC(=O)c3cccs3)nc2c2c1ncn2C.
What is the InChIKey of N-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]thiophene-2-carboxamide?
The InChIKey is NMKOWBISOUWXTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N6OS2/c1-15-11-8-10(20(2)6-16-8)9-13(18-11)23-14(17-9)19-12(21)7-4-3-5-22-7/h3-6H,1-2H3,(H,15,18)(H,17,19,21).
What are the key properties of N-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]thiophene-2-carboxamide?
N-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]thiophene-2-carboxamide has a molecular weight of 344.43 g/mol, XLogP of 2.93, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]thiophene-2-carboxamide is sourced from PubChem (CID 58801439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).